(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

C32H39NO5S — CID 19212082

IUPAC(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C/C(=O)N(c2ccc(CCCC)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H39NO5S/c1-4-6-8-12-24-38-30-22-18-27(25-31(30)37-3)19-23-32(34)33(39(35,36)29-14-10-9-11-15-29)28-20-16-26(17-21-28)13-7-5-2/h9-11,14-23,25H,4-8,12-13,24H2,1-3H3/b23-19+
InChIKeyXGMIBACOLRWDRB-FCDQGJHFSA-N
MW549.73 g/mol
LogP7.43
Rot. Bonds15

About (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide

(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (PubChem CID 19212082) has the molecular formula C32H39NO5S and a molecular weight of 549.73 g/mol. Its IUPAC name is (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
PubChem CID19212082
Molecular FormulaC32H39NO5S
Molecular Weight549.73 g/mol
Exact Mass549.25
IUPAC Name(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide
SMILESCCCCCCOc1ccc(/C=C/C(=O)N(c2ccc(CCCC)cc2)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C32H39NO5S/c1-4-6-8-12-24-38-30-22-18-27(25-31(30)37-3)19-23-32(34)33(39(35,36)29-14-10-9-11-15-29)28-20-16-26(17-21-28)13-7-5-2/h9-11,14-23,25H,4-8,12-13,24H2,1-3H3/b23-19+
InChIKeyXGMIBACOLRWDRB-FCDQGJHFSA-N
XLogP7.43
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(benzenesulfonyl)-3-(3-bromo-4-methoxyphenyl)-N-(4-butylphenyl)prop-2-enamide
CID 19211971
(E)-N-(4-ethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19211725
(E)-N-(benzenesulfonyl)-3-(4-ethoxy-3-methoxyphenyl)-N-(4-ethylphenyl)prop-2-enamide
CID 19212038
(E)-N-(benzenesulfonyl)-N-(4-ethoxyphenyl)-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 19212005
(E)-N-(benzenesulfonyl)-N-(2,5-dimethylphenyl)-3-(3-methoxy-4-pentoxyphenyl)prop-2-enamide
CID 19211737
(E)-N-(benzenesulfonyl)-3-(3,4-diethoxyphenyl)-N-(4-ethoxyphenyl)prop-2-enamide
CID 19212409
(E)-N-(benzenesulfonyl)-3-(2-butoxyphenyl)-N-(4-methoxyphenyl)prop-2-enamide
CID 19219540
(E)-3-(4-hexoxy-3-methoxyphenyl)-1-phenylprop-2-en-1-one
CID 134814022
(E)-3-(4-hexoxy-3-methoxyphenyl)-N,N-bis(2-methylpropyl)prop-2-enamide
CID 19166248
3-(4-hexoxy-3-methoxyphenyl)-N-phenylprop-2-enamide
CID 3433146
(E)-N-(2,3-dimethylphenyl)-3-(3-methoxy-4-propoxyphenyl)-N-(4-methylphenyl)sulfonylprop-2-enamide
CID 19212013
ethyl 3-(4-hexoxy-3-methoxyphenyl)prop-2-enoate
CID 131846335

Frequently Asked Questions

What is the IUPAC name of (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The IUPAC name of (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide (CID 19212082) is (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The canonical SMILES for (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is CCCCCCOc1ccc(/C=C/C(=O)N(c2ccc(CCCC)cc2)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
The InChIKey is XGMIBACOLRWDRB-FCDQGJHFSA-N. The full InChI is InChI=1S/C32H39NO5S/c1-4-6-8-12-24-38-30-22-18-27(25-31(30)37-3)19-23-32(34)33(39(35,36)29-14-10-9-11-15-29)28-20-16-26(17-21-28)13-7-5-2/h9-11,14-23,25H,4-8,12-13,24H2,1-3H3/b23-19+.
What are the key properties of (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide?
(E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide has a molecular weight of 549.73 g/mol, XLogP of 7.43, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(benzenesulfonyl)-N-(4-butylphenyl)-3-(4-hexoxy-3-methoxyphenyl)prop-2-enamide is sourced from PubChem (CID 19212082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).